REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2e2a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNREEMTLLG FEIVAYAGDA RSKLLEALKA AENGDFAKAD SLVVEAGSCI DATA SEQUENCE AEAHSSQTGM LAREASGEEL PYSVTMMHGQ LHLMTTILLK DVIHHLIELY DATA SEQUENCE KRGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 N N 1.766 120.472 118.700 0.011 0.000 2.453 2 N HA 0.184 4.926 4.740 0.003 0.000 0.253 2 N C 0.571 176.086 175.510 0.009 0.000 1.252 2 N CA -0.125 52.932 53.050 0.011 0.000 0.917 2 N CB 0.797 39.291 38.487 0.012 0.000 1.117 2 N HN 0.508 nan 8.380 nan 0.000 0.442 3 R N 1.604 122.109 120.500 0.008 0.000 2.120 3 R HA -0.125 4.216 4.340 0.003 0.000 0.234 3 R C 1.536 177.835 176.300 -0.001 0.000 1.123 3 R CA 1.630 57.730 56.100 0.000 0.000 0.975 3 R CB -0.339 29.964 30.300 0.004 0.000 0.866 3 R HN 0.816 nan 8.270 nan 0.000 0.446 4 E N 0.518 120.724 120.200 0.010 0.000 2.031 4 E HA -0.216 4.136 4.350 0.003 0.000 0.193 4 E C 1.476 178.091 176.600 0.025 0.000 0.994 4 E CA 1.601 58.013 56.400 0.020 0.000 0.800 4 E CB -0.100 29.613 29.700 0.020 0.000 0.752 4 E HN 0.567 nan 8.360 nan 0.000 0.447 5 E N -0.202 120.009 120.200 0.019 0.000 2.204 5 E HA -0.195 4.157 4.350 0.003 0.000 0.195 5 E C 2.146 178.755 176.600 0.016 0.000 0.990 5 E CA 0.886 57.299 56.400 0.022 0.000 0.821 5 E CB -0.045 29.666 29.700 0.018 0.000 0.750 5 E HN 0.375 nan 8.360 nan 0.000 0.477 6 M N 0.264 119.864 119.600 0.000 0.000 2.123 6 M HA -0.091 4.391 4.480 0.003 0.000 0.263 6 M C 2.325 178.599 176.300 -0.042 0.000 1.069 6 M CA 1.480 56.767 55.300 -0.020 0.000 1.133 6 M CB -0.960 31.619 32.600 -0.034 0.000 1.356 6 M HN 0.072 nan 8.290 nan 0.000 0.415 7 T N 1.356 115.885 114.554 -0.042 0.000 2.746 7 T HA -0.117 4.235 4.350 0.003 0.000 0.267 7 T C 1.993 176.712 174.700 0.031 0.000 1.039 7 T CA 0.955 63.010 62.100 -0.075 0.000 1.142 7 T CB -0.355 68.509 68.868 -0.006 0.000 0.866 7 T HN 0.288 nan 8.240 nan 0.000 0.444 8 L N 0.362 121.650 121.223 0.109 0.000 1.976 8 L HA -0.063 4.279 4.340 0.003 0.000 0.209 8 L C 2.430 179.376 176.870 0.127 0.000 1.071 8 L CA 1.273 56.211 54.840 0.163 0.000 0.746 8 L CB -0.369 41.745 42.059 0.092 0.000 0.890 8 L HN 0.203 nan 8.230 nan 0.000 0.432 9 L N 0.123 121.385 121.223 0.065 0.000 2.079 9 L HA -0.114 4.228 4.340 0.003 0.000 0.210 9 L C 2.277 179.173 176.870 0.043 0.000 1.081 9 L CA 2.085 56.960 54.840 0.058 0.000 0.752 9 L CB -1.228 40.853 42.059 0.037 0.000 0.896 9 L HN 0.267 nan 8.230 nan 0.000 0.433 10 G N -1.214 107.574 108.800 -0.020 0.000 2.446 10 G HA2 -0.312 3.649 3.960 0.003 0.000 0.217 10 G HA3 -0.312 3.649 3.960 0.003 0.000 0.217 10 G C 1.432 176.281 174.900 -0.085 0.000 1.168 10 G CA 0.952 45.994 45.100 -0.097 0.000 0.771 10 G HN 0.394 nan 8.290 nan 0.000 0.551 11 F N 1.221 121.165 119.950 -0.011 0.000 2.186 11 F HA 0.066 4.592 4.527 -0.002 0.000 0.299 11 F C 2.751 178.516 175.800 -0.059 0.000 1.090 11 F CA 1.335 59.313 58.000 -0.036 0.000 1.307 11 F CB -0.341 38.629 39.000 -0.050 0.000 1.019 11 F HN 0.231 nan 8.300 nan 0.000 0.489 12 E N 0.189 120.471 120.200 0.136 0.000 2.077 12 E HA -0.207 4.145 4.350 0.003 0.000 0.193 12 E C 2.323 178.953 176.600 0.050 0.000 0.989 12 E CA 1.478 57.884 56.400 0.010 0.000 0.800 12 E CB -0.298 29.440 29.700 0.063 0.000 0.746 12 E HN 0.390 nan 8.360 nan 0.000 0.452 13 I N 0.600 121.251 120.570 0.136 0.000 2.252 13 I HA -0.236 3.936 4.170 0.003 0.000 0.245 13 I C 2.312 178.512 176.117 0.137 0.000 1.102 13 I CA 0.668 62.077 61.300 0.182 0.000 1.385 13 I CB -0.183 37.894 38.000 0.128 0.000 1.064 13 I HN -0.004 nan 8.210 nan 0.000 0.414 14 V N 1.136 121.098 119.914 0.080 0.000 2.343 14 V HA -0.301 3.821 4.120 0.003 0.000 0.247 14 V C 2.746 178.823 176.094 -0.027 0.000 1.051 14 V CA 2.036 64.345 62.300 0.014 0.000 1.036 14 V CB -1.018 30.808 31.823 0.004 0.000 0.654 14 V HN 0.492 nan 8.190 nan 0.000 0.451 15 A N -0.942 121.859 122.820 -0.031 0.000 1.858 15 A HA -0.225 4.097 4.320 0.003 0.000 0.216 15 A C 2.097 179.640 177.584 -0.069 0.000 1.190 15 A CA 1.959 53.934 52.037 -0.104 0.000 0.617 15 A CB -0.802 18.072 19.000 -0.209 0.000 0.827 15 A HN 0.526 nan 8.150 nan 0.000 0.443 16 Y N -0.090 120.227 120.300 0.028 0.000 2.145 16 Y HA -0.107 4.444 4.550 0.003 0.000 0.286 16 Y C 2.989 178.909 175.900 0.035 0.000 1.145 16 Y CA 0.704 58.823 58.100 0.031 0.000 1.148 16 Y CB -0.926 37.558 38.460 0.040 0.000 0.981 16 Y HN 0.326 nan 8.280 nan 0.000 0.507 17 A N -0.146 122.800 122.820 0.210 0.000 1.902 17 A HA -0.092 4.230 4.320 0.003 0.000 0.217 17 A C 2.619 180.265 177.584 0.103 0.000 1.181 17 A CA 1.745 53.874 52.037 0.153 0.000 0.623 17 A CB -1.460 17.643 19.000 0.171 0.000 0.818 17 A HN 0.466 nan 8.150 nan 0.000 0.443 18 G N -0.294 108.529 108.800 0.038 0.000 2.422 18 G HA2 -0.276 3.686 3.960 0.003 0.000 0.218 18 G HA3 -0.276 3.686 3.960 0.003 0.000 0.218 18 G C 1.353 176.274 174.900 0.035 0.000 1.146 18 G CA 1.384 46.485 45.100 0.002 0.000 0.769 18 G HN 0.520 nan 8.290 nan 0.000 0.547 19 D N 1.098 121.529 120.400 0.051 0.000 2.097 19 D HA -0.014 4.628 4.640 0.003 0.000 0.195 19 D C 2.749 179.093 176.300 0.074 0.000 0.989 19 D CA 1.442 55.480 54.000 0.062 0.000 0.827 19 D CB -0.499 40.356 40.800 0.092 0.000 0.966 19 D HN 0.215 nan 8.370 nan 0.000 0.456 20 A N 0.629 123.506 122.820 0.094 0.000 1.902 20 A HA -0.174 4.148 4.320 0.003 0.000 0.217 20 A C 2.330 179.956 177.584 0.069 0.000 1.181 20 A CA 1.747 53.833 52.037 0.081 0.000 0.623 20 A CB -0.660 18.392 19.000 0.086 0.000 0.818 20 A HN 0.271 nan 8.150 nan 0.000 0.443 21 R N -0.351 120.194 120.500 0.075 0.000 2.083 21 R HA -0.150 4.192 4.340 0.003 0.000 0.237 21 R C 2.524 178.859 176.300 0.059 0.000 1.137 21 R CA 1.917 58.060 56.100 0.072 0.000 0.951 21 R CB -0.434 29.918 30.300 0.087 0.000 0.851 21 R HN 0.508 nan 8.270 nan 0.000 0.434 22 S N 0.225 115.956 115.700 0.051 0.000 2.370 22 S HA -0.167 4.304 4.470 0.003 0.000 0.226 22 S C 1.723 176.346 174.600 0.038 0.000 1.033 22 S CA 1.650 59.874 58.200 0.040 0.000 1.011 22 S CB -0.076 63.143 63.200 0.032 0.000 0.852 22 S HN 0.397 nan 8.310 nan 0.000 0.457 23 K N 0.435 120.860 120.400 0.041 0.000 2.097 23 K HA 0.010 4.331 4.320 0.003 0.000 0.206 23 K C 2.159 178.784 176.600 0.041 0.000 1.049 23 K CA 1.374 57.683 56.287 0.038 0.000 0.933 23 K CB -0.367 32.157 32.500 0.040 0.000 0.717 23 K HN 0.387 nan 8.250 nan 0.000 0.442 24 L N 0.898 122.150 121.223 0.049 0.000 2.017 24 L HA -0.181 4.161 4.340 0.003 0.000 0.208 24 L C 2.342 179.245 176.870 0.056 0.000 1.073 24 L CA 1.118 55.991 54.840 0.055 0.000 0.745 24 L CB -0.412 41.683 42.059 0.059 0.000 0.894 24 L HN 0.167 nan 8.230 nan 0.000 0.432 25 L N -0.543 120.711 121.223 0.052 0.000 2.141 25 L HA -0.188 4.154 4.340 0.003 0.000 0.209 25 L C 2.576 179.469 176.870 0.038 0.000 1.094 25 L CA 1.104 55.974 54.840 0.050 0.000 0.763 25 L CB -0.457 41.630 42.059 0.047 0.000 0.908 25 L HN 0.364 nan 8.230 nan 0.000 0.437 26 E N 0.561 120.779 120.200 0.029 0.000 2.150 26 E HA -0.215 4.137 4.350 0.003 0.000 0.193 26 E C 2.211 178.818 176.600 0.011 0.000 0.985 26 E CA 1.042 57.451 56.400 0.015 0.000 0.814 26 E CB 0.099 29.807 29.700 0.013 0.000 0.752 26 E HN 0.450 nan 8.360 nan 0.000 0.466 27 A N 1.157 123.994 122.820 0.028 0.000 1.902 27 A HA -0.146 4.176 4.320 0.003 0.000 0.217 27 A C 2.189 179.797 177.584 0.040 0.000 1.181 27 A CA 0.988 53.046 52.037 0.035 0.000 0.623 27 A CB -0.626 18.406 19.000 0.054 0.000 0.818 27 A HN 0.299 nan 8.150 nan 0.000 0.443 28 L N -0.738 120.521 121.223 0.061 0.000 2.046 28 L HA -0.227 4.115 4.340 0.003 0.000 0.208 28 L C 2.628 179.507 176.870 0.014 0.000 1.077 28 L CA 1.828 56.724 54.840 0.093 0.000 0.747 28 L CB -0.469 41.664 42.059 0.124 0.000 0.896 28 L HN 0.391 nan 8.230 nan 0.000 0.432 29 K N -0.099 120.295 120.400 -0.010 0.000 2.057 29 K HA -0.168 4.154 4.320 0.003 0.000 0.207 29 K C 2.220 178.742 176.600 -0.130 0.000 1.049 29 K CA 1.390 57.641 56.287 -0.061 0.000 0.931 29 K CB -0.258 32.220 32.500 -0.035 0.000 0.714 29 K HN 0.292 nan 8.250 nan 0.000 0.440 30 A N 1.550 124.306 122.820 -0.106 0.000 1.877 30 A HA -0.147 4.175 4.320 0.003 0.000 0.216 30 A C 2.384 179.805 177.584 -0.271 0.000 1.186 30 A CA 1.946 53.892 52.037 -0.152 0.000 0.620 30 A CB -0.731 18.215 19.000 -0.091 0.000 0.822 30 A HN 0.345 nan 8.150 nan 0.000 0.443 31 A N -0.374 122.317 122.820 -0.215 0.000 1.902 31 A HA -0.186 4.136 4.320 0.003 0.000 0.217 31 A C 2.029 179.215 177.584 -0.663 0.000 1.181 31 A CA 1.803 53.676 52.037 -0.272 0.000 0.623 31 A CB -0.603 18.485 19.000 0.146 0.000 0.818 31 A HN 0.687 nan 8.150 nan 0.000 0.443 32 E N -0.015 119.668 120.200 -0.861 0.000 2.160 32 E HA -0.226 4.125 4.350 0.003 0.000 0.195 32 E C 1.030 177.286 176.600 -0.574 0.000 0.991 32 E CA 1.393 57.111 56.400 -1.137 0.000 0.810 32 E CB -0.134 29.224 29.700 -0.570 0.000 0.742 32 E HN 0.559 nan 8.360 nan 0.000 0.466 33 N N -0.676 117.765 118.700 -0.432 0.000 2.398 33 N HA 0.022 4.764 4.740 0.003 0.000 0.188 33 N C 0.882 176.158 175.510 -0.390 0.000 1.122 33 N CA 0.952 53.813 53.050 -0.316 0.000 0.866 33 N CB 1.042 39.391 38.487 -0.230 0.000 0.970 33 N HN 0.366 nan 8.380 nan 0.000 0.462 34 G N 0.836 109.244 108.800 -0.654 0.000 2.157 34 G HA2 -0.206 3.755 3.960 0.003 0.000 0.248 34 G HA3 -0.206 3.755 3.960 0.003 0.000 0.248 34 G C -0.478 173.808 174.900 -1.023 0.000 0.979 34 G CA -0.150 44.368 45.100 -0.970 0.000 0.650 34 G HN 0.254 nan 8.290 nan 0.000 0.529 35 D N 0.761 120.747 120.400 -0.690 0.000 2.619 35 D HA 0.406 5.047 4.640 0.003 0.000 0.224 35 D C 1.209 177.311 176.300 -0.331 0.000 1.133 35 D CA -0.439 53.326 54.000 -0.392 0.000 1.017 35 D CB -0.251 40.414 40.800 -0.224 0.000 1.077 35 D HN 0.173 nan 8.370 nan 0.000 0.503 36 F N 1.398 121.330 119.950 -0.031 0.000 2.146 36 F HA -0.108 4.421 4.527 0.003 0.000 0.298 36 F C 2.517 178.311 175.800 -0.009 0.000 1.096 36 F CA 0.453 58.442 58.000 -0.018 0.000 1.275 36 F CB -0.767 38.227 39.000 -0.010 0.000 1.008 36 F HN 0.275 nan 8.300 nan 0.000 0.480 37 A N 0.003 122.911 122.820 0.147 0.000 1.902 37 A HA -0.248 4.074 4.320 0.003 0.000 0.217 37 A C 2.312 179.928 177.584 0.053 0.000 1.181 37 A CA 1.994 54.082 52.037 0.086 0.000 0.623 37 A CB -0.790 18.243 19.000 0.054 0.000 0.818 37 A HN 0.365 nan 8.150 nan 0.000 0.443 38 K N -0.387 120.026 120.400 0.022 0.000 2.057 38 K HA -0.051 4.271 4.320 0.003 0.000 0.206 38 K C 2.180 178.793 176.600 0.020 0.000 1.050 38 K CA 1.195 57.486 56.287 0.005 0.000 0.935 38 K CB -0.356 32.128 32.500 -0.027 0.000 0.715 38 K HN 0.339 nan 8.250 nan 0.000 0.439 39 A N 1.725 124.564 122.820 0.032 0.000 1.883 39 A HA -0.210 4.112 4.320 0.003 0.000 0.217 39 A C 1.729 179.358 177.584 0.074 0.000 1.186 39 A CA 2.094 54.166 52.037 0.058 0.000 0.624 39 A CB -0.663 18.399 19.000 0.103 0.000 0.822 39 A HN 0.418 nan 8.150 nan 0.000 0.444 40 D N -0.682 119.771 120.400 0.090 0.000 2.117 40 D HA -0.102 4.540 4.640 0.003 0.000 0.198 40 D C 2.263 178.594 176.300 0.050 0.000 0.982 40 D CA 1.513 55.556 54.000 0.073 0.000 0.828 40 D CB -0.401 40.443 40.800 0.074 0.000 0.967 40 D HN 0.412 nan 8.370 nan 0.000 0.464 41 S N -0.028 115.698 115.700 0.043 0.000 2.370 41 S HA -0.106 4.366 4.470 0.003 0.000 0.226 41 S C 2.151 176.769 174.600 0.029 0.000 1.033 41 S CA 0.698 58.916 58.200 0.031 0.000 1.011 41 S CB -0.262 62.953 63.200 0.025 0.000 0.852 41 S HN 0.176 nan 8.310 nan 0.000 0.457 42 L N 0.950 122.192 121.223 0.031 0.000 2.083 42 L HA -0.059 4.282 4.340 0.003 0.000 0.209 42 L C 2.486 179.378 176.870 0.036 0.000 1.083 42 L CA 0.961 55.820 54.840 0.031 0.000 0.752 42 L CB -0.588 41.489 42.059 0.029 0.000 0.899 42 L HN 0.230 nan 8.230 nan 0.000 0.433 43 V N -0.881 119.058 119.914 0.042 0.000 2.427 43 V HA -0.223 3.899 4.120 0.003 0.000 0.248 43 V C 2.410 178.522 176.094 0.031 0.000 1.051 43 V CA 1.374 63.700 62.300 0.042 0.000 1.048 43 V CB -0.259 31.596 31.823 0.053 0.000 0.666 43 V HN 0.199 nan 8.190 nan 0.000 0.456 44 V N -0.095 119.835 119.914 0.027 0.000 2.295 44 V HA -0.264 3.858 4.120 0.003 0.000 0.246 44 V C 2.425 178.528 176.094 0.015 0.000 1.049 44 V CA 2.066 64.377 62.300 0.017 0.000 1.024 44 V CB -0.645 31.188 31.823 0.016 0.000 0.648 44 V HN 0.600 nan 8.190 nan 0.000 0.447 45 E N 0.339 120.552 120.200 0.021 0.000 2.038 45 E HA -0.235 4.117 4.350 0.003 0.000 0.195 45 E C 2.357 178.973 176.600 0.026 0.000 1.000 45 E CA 1.423 57.837 56.400 0.023 0.000 0.803 45 E CB -0.387 29.330 29.700 0.028 0.000 0.750 45 E HN 0.588 nan 8.360 nan 0.000 0.448 46 A N 1.139 123.977 122.820 0.032 0.000 1.908 46 A HA -0.148 4.173 4.320 0.003 0.000 0.218 46 A C 2.441 180.040 177.584 0.024 0.000 1.181 46 A CA 1.847 53.906 52.037 0.037 0.000 0.627 46 A CB -1.215 17.811 19.000 0.042 0.000 0.818 46 A HN 0.383 nan 8.150 nan 0.000 0.445 47 G N -1.072 107.735 108.800 0.013 0.000 2.422 47 G HA2 -0.188 3.773 3.960 0.003 0.000 0.218 47 G HA3 -0.188 3.773 3.960 0.003 0.000 0.218 47 G C 1.900 176.789 174.900 -0.018 0.000 1.146 47 G CA 1.483 46.580 45.100 -0.005 0.000 0.769 47 G HN 0.583 nan 8.290 nan 0.000 0.547 48 S N -0.731 114.961 115.700 -0.014 0.000 2.383 48 S HA -0.132 4.340 4.470 0.003 0.000 0.227 48 S C 2.468 177.031 174.600 -0.062 0.000 1.026 48 S CA 1.464 59.646 58.200 -0.030 0.000 0.981 48 S CB -0.573 62.618 63.200 -0.015 0.000 0.818 48 S HN 0.455 nan 8.310 nan 0.000 0.472 49 C N 1.029 120.309 119.300 -0.033 0.000 2.446 49 C HA 0.137 4.599 4.460 0.003 0.000 0.277 49 C C 2.419 177.348 174.990 -0.102 0.000 1.275 49 C CA 0.276 59.260 59.018 -0.056 0.000 1.727 49 C CB -1.412 26.381 27.740 0.090 0.000 2.010 49 C HN 0.617 nan 8.230 nan 0.000 0.486 50 I N 1.670 122.226 120.570 -0.024 0.000 2.226 50 I HA -0.221 3.950 4.170 0.003 0.000 0.245 50 I C 2.805 178.916 176.117 -0.011 0.000 1.100 50 I CA 1.584 62.887 61.300 0.004 0.000 1.374 50 I CB -0.614 37.395 38.000 0.014 0.000 1.057 50 I HN 0.278 nan 8.210 nan 0.000 0.413 51 A N 1.384 124.178 122.820 -0.043 0.000 1.883 51 A HA -0.265 4.057 4.320 0.003 0.000 0.217 51 A C 2.225 179.779 177.584 -0.051 0.000 1.186 51 A CA 2.179 54.199 52.037 -0.027 0.000 0.624 51 A CB -0.768 18.206 19.000 -0.043 0.000 0.822 51 A HN 0.642 nan 8.150 nan 0.000 0.444 52 E N -0.000 120.092 120.200 -0.180 0.000 2.051 52 E HA -0.066 4.286 4.350 0.003 0.000 0.192 52 E C 2.138 178.608 176.600 -0.217 0.000 0.991 52 E CA 1.084 57.321 56.400 -0.272 0.000 0.799 52 E CB -0.500 28.872 29.700 -0.547 0.000 0.748 52 E HN 0.513 nan 8.360 nan 0.000 0.449 53 A N 2.010 124.699 122.820 -0.218 0.000 1.930 53 A HA -0.214 4.108 4.320 0.003 0.000 0.217 53 A C 2.204 179.809 177.584 0.036 0.000 1.175 53 A CA 1.575 53.612 52.037 -0.000 0.000 0.627 53 A CB -0.928 18.143 19.000 0.118 0.000 0.815 53 A HN 0.426 nan 8.150 nan 0.000 0.443 54 H N 0.931 119.983 119.070 -0.029 0.000 2.353 54 H HA -0.118 4.440 4.556 0.004 0.000 0.300 54 H C 2.382 177.703 175.328 -0.012 0.000 1.090 54 H CA 2.078 58.120 56.048 -0.011 0.000 1.327 54 H CB 0.030 29.783 29.762 -0.014 0.000 1.383 54 H HN 0.594 nan 8.280 nan 0.000 0.508 55 S N -0.394 115.310 115.700 0.006 0.000 2.402 55 S HA -0.092 4.380 4.470 0.003 0.000 0.229 55 S C 2.398 176.957 174.600 -0.068 0.000 1.021 55 S CA 1.063 59.245 58.200 -0.031 0.000 0.974 55 S CB -0.298 62.907 63.200 0.008 0.000 0.800 55 S HN 0.258 nan 8.310 nan 0.000 0.484 56 S N 1.852 117.523 115.700 -0.048 0.000 2.356 56 S HA -0.178 4.293 4.470 0.003 0.000 0.223 56 S C 2.066 176.632 174.600 -0.057 0.000 1.032 56 S CA 1.415 59.600 58.200 -0.025 0.000 1.005 56 S CB -0.566 62.647 63.200 0.021 0.000 0.867 56 S HN 0.743 nan 8.310 nan 0.000 0.449 57 Q N 0.665 120.404 119.800 -0.102 0.000 2.096 57 Q HA -0.158 4.184 4.340 0.003 0.000 0.204 57 Q C 1.890 177.792 176.000 -0.162 0.000 0.982 57 Q CA 1.832 57.556 55.803 -0.131 0.000 0.850 57 Q CB -0.387 28.246 28.738 -0.175 0.000 0.901 57 Q HN 0.471 nan 8.270 nan 0.000 0.422 58 T N -0.225 114.184 114.554 -0.241 0.000 2.720 58 T HA -0.133 4.218 4.350 0.003 0.000 0.268 58 T C 1.565 176.216 174.700 -0.081 0.000 1.037 58 T CA 1.246 63.243 62.100 -0.172 0.000 1.144 58 T CB -0.606 68.168 68.868 -0.156 0.000 0.864 58 T HN 0.605 nan 8.240 nan 0.000 0.444 59 G N 1.171 109.933 108.800 -0.063 0.000 2.394 59 G HA2 -0.152 3.810 3.960 0.003 0.000 0.214 59 G HA3 -0.152 3.810 3.960 0.003 0.000 0.214 59 G C 1.562 176.446 174.900 -0.026 0.000 1.176 59 G CA 0.565 45.645 45.100 -0.033 0.000 0.786 59 G HN 0.300 nan 8.290 nan 0.000 0.533 60 M N 0.216 119.798 119.600 -0.030 0.000 2.080 60 M HA -0.002 4.480 4.480 0.003 0.000 0.260 60 M C 2.584 178.873 176.300 -0.019 0.000 1.068 60 M CA 1.395 56.684 55.300 -0.020 0.000 1.109 60 M CB -0.520 32.069 32.600 -0.020 0.000 1.342 60 M HN 0.234 nan 8.290 nan 0.000 0.405 61 L N 0.042 121.246 121.223 -0.030 0.000 2.083 61 L HA -0.168 4.173 4.340 0.003 0.000 0.209 61 L C 2.645 179.505 176.870 -0.016 0.000 1.083 61 L CA 1.241 56.067 54.840 -0.023 0.000 0.752 61 L CB -0.801 41.238 42.059 -0.035 0.000 0.899 61 L HN 0.367 nan 8.230 nan 0.000 0.433 62 A N -0.277 122.532 122.820 -0.018 0.000 2.015 62 A HA -0.167 4.155 4.320 0.003 0.000 0.219 62 A C 2.360 179.940 177.584 -0.006 0.000 1.163 62 A CA 1.127 53.158 52.037 -0.011 0.000 0.646 62 A CB -0.390 18.604 19.000 -0.011 0.000 0.806 62 A HN 0.314 nan 8.150 nan 0.000 0.448 63 R N -0.610 119.886 120.500 -0.006 0.000 2.073 63 R HA -0.159 4.183 4.340 0.003 0.000 0.234 63 R C 2.272 178.573 176.300 0.001 0.000 1.134 63 R CA 1.569 57.668 56.100 -0.001 0.000 0.952 63 R CB -0.323 29.977 30.300 0.000 0.000 0.850 63 R HN 0.786 nan 8.270 nan 0.000 0.433 64 E N 0.671 120.872 120.200 0.001 0.000 2.072 64 E HA -0.165 4.187 4.350 0.003 0.000 0.191 64 E C 1.922 178.524 176.600 0.003 0.000 0.985 64 E CA 1.074 57.476 56.400 0.004 0.000 0.801 64 E CB -0.015 29.689 29.700 0.006 0.000 0.750 64 E HN 0.345 nan 8.360 nan 0.000 0.452 65 A N 0.891 123.712 122.820 0.001 0.000 1.933 65 A HA -0.184 4.138 4.320 0.003 0.000 0.218 65 A C 2.273 179.858 177.584 0.001 0.000 1.175 65 A CA 1.885 53.922 52.037 0.001 0.000 0.628 65 A CB -0.660 18.340 19.000 -0.000 0.000 0.814 65 A HN 0.429 nan 8.150 nan 0.000 0.444 66 S N -2.096 113.605 115.700 0.001 0.000 2.555 66 S HA 0.348 4.820 4.470 0.003 0.000 0.230 66 S C 1.340 175.942 174.600 0.003 0.000 0.978 66 S CA 1.115 59.316 58.200 0.002 0.000 0.934 66 S CB -0.187 63.014 63.200 0.001 0.000 0.766 66 S HN 1.887 nan 8.310 nan 0.000 0.533 67 G N 0.423 109.225 108.800 0.003 0.000 2.175 67 G HA2 -0.200 3.761 3.960 0.003 0.000 0.182 67 G HA3 -0.200 3.761 3.960 0.003 0.000 0.182 67 G C -0.282 174.621 174.900 0.005 0.000 1.003 67 G CA -0.067 45.035 45.100 0.004 0.000 0.666 67 G HN 0.626 nan 8.290 nan 0.000 0.506 68 E N 0.851 121.054 120.200 0.006 0.000 2.259 68 E HA 0.428 4.780 4.350 0.003 0.000 0.281 68 E C 0.050 176.657 176.600 0.011 0.000 1.027 68 E CA -0.496 55.909 56.400 0.008 0.000 0.838 68 E CB 0.482 30.186 29.700 0.007 0.000 1.066 68 E HN 0.346 nan 8.360 nan 0.000 0.401 69 E N 6.369 126.577 120.200 0.013 0.000 1.936 69 E HA 0.090 4.442 4.350 0.003 0.000 0.267 69 E C -0.588 176.027 176.600 0.025 0.000 1.076 69 E CA -0.730 55.681 56.400 0.019 0.000 0.870 69 E CB 0.285 29.996 29.700 0.018 0.000 1.093 69 E HN 0.389 nan 8.360 nan 0.000 0.411 70 L N 5.501 126.740 121.223 0.027 0.000 2.453 70 L HA 0.237 4.579 4.340 0.003 0.000 0.272 70 L C -1.849 175.049 176.870 0.048 0.000 1.182 70 L CA -1.659 53.199 54.840 0.030 0.000 0.858 70 L CB -0.163 41.911 42.059 0.025 0.000 1.120 70 L HN 0.549 nan 8.230 nan 0.000 0.474 71 P HA -0.066 nan 4.420 nan 0.000 0.266 71 P C -0.581 176.772 177.300 0.087 0.000 1.195 71 P CA -0.072 63.064 63.100 0.059 0.000 0.768 71 P CB 0.146 31.862 31.700 0.027 0.000 0.838 72 Y N 3.094 123.393 120.300 -0.002 0.000 2.650 72 Y HA 0.241 4.794 4.550 0.004 0.000 0.331 72 Y C 0.124 176.021 175.900 -0.006 0.000 1.165 72 Y CA 0.105 58.203 58.100 -0.003 0.000 1.473 72 Y CB 0.078 38.537 38.460 -0.000 0.000 1.224 72 Y HN 0.202 nan 8.280 nan 0.000 0.533 73 S N 5.823 121.255 115.700 -0.446 0.000 2.707 73 S HA 0.410 4.882 4.470 0.003 0.000 0.303 73 S C 0.165 174.481 174.600 -0.473 0.000 1.132 73 S CA -0.755 57.168 58.200 -0.461 0.000 1.046 73 S CB 0.777 63.850 63.200 -0.211 0.000 1.004 73 S HN 0.615 nan 8.310 nan 0.000 0.483 74 V N 4.803 124.393 119.914 -0.541 0.000 2.427 74 V HA -0.084 4.038 4.120 0.003 0.000 0.248 74 V C 2.544 178.558 176.094 -0.133 0.000 1.051 74 V CA 2.328 64.470 62.300 -0.264 0.000 1.048 74 V CB -0.920 30.774 31.823 -0.215 0.000 0.666 74 V HN 0.887 nan 8.190 nan 0.000 0.456 75 T N -0.076 114.316 114.554 -0.269 0.000 2.746 75 T HA -0.247 4.105 4.350 0.003 0.000 0.267 75 T C 1.886 176.461 174.700 -0.208 0.000 1.039 75 T CA 2.087 63.966 62.100 -0.368 0.000 1.142 75 T CB -0.300 68.174 68.868 -0.656 0.000 0.866 75 T HN 0.337 nan 8.240 nan 0.000 0.444 76 M N 0.791 120.294 119.600 -0.161 0.000 2.175 76 M HA 0.069 4.551 4.480 0.003 0.000 0.264 76 M C 1.942 178.231 176.300 -0.017 0.000 1.063 76 M CA 1.460 56.712 55.300 -0.080 0.000 1.119 76 M CB -0.477 32.080 32.600 -0.072 0.000 1.377 76 M HN 0.101 nan 8.290 nan 0.000 0.415 77 M N -1.337 118.265 119.600 0.003 0.000 2.117 77 M HA -0.189 4.293 4.480 0.003 0.000 0.262 77 M C 2.119 178.412 176.300 -0.012 0.000 1.065 77 M CA 1.729 57.036 55.300 0.011 0.000 1.114 77 M CB -1.543 31.079 32.600 0.036 0.000 1.361 77 M HN 0.324 nan 8.290 nan 0.000 0.408 78 H N -0.178 118.870 119.070 -0.037 0.000 2.423 78 H HA -0.004 4.554 4.556 0.004 0.000 0.297 78 H C 2.217 177.619 175.328 0.123 0.000 1.075 78 H CA 1.617 57.681 56.048 0.027 0.000 1.342 78 H CB -0.661 29.124 29.762 0.039 0.000 1.395 78 H HN 0.452 nan 8.280 nan 0.000 0.530 79 G N 0.148 109.037 108.800 0.147 0.000 2.433 79 G HA2 -0.278 3.684 3.960 0.003 0.000 0.216 79 G HA3 -0.278 3.684 3.960 0.003 0.000 0.216 79 G C 1.483 176.449 174.900 0.111 0.000 1.186 79 G CA 0.656 45.830 45.100 0.123 0.000 0.779 79 G HN 0.393 nan 8.290 nan 0.000 0.543 80 Q N -0.585 119.246 119.800 0.051 0.000 2.077 80 Q HA -0.088 4.254 4.340 0.003 0.000 0.206 80 Q C 2.587 178.594 176.000 0.011 0.000 0.989 80 Q CA 0.935 56.754 55.803 0.026 0.000 0.853 80 Q CB -0.317 28.422 28.738 0.001 0.000 0.907 80 Q HN 0.287 nan 8.270 nan 0.000 0.418 81 L N 0.564 121.759 121.223 -0.047 0.000 1.989 81 L HA -0.244 4.098 4.340 0.003 0.000 0.211 81 L C 2.337 179.136 176.870 -0.120 0.000 1.071 81 L CA 2.023 56.778 54.840 -0.141 0.000 0.749 81 L CB -1.268 40.602 42.059 -0.314 0.000 0.890 81 L HN 0.429 nan 8.230 nan 0.000 0.431 82 H N -1.224 117.852 119.070 0.010 0.000 2.353 82 H HA -0.172 4.385 4.556 0.003 0.000 0.300 82 H C 2.124 177.481 175.328 0.049 0.000 1.090 82 H CA 1.623 57.693 56.048 0.037 0.000 1.327 82 H CB -0.206 29.591 29.762 0.059 0.000 1.383 82 H HN 0.209 nan 8.280 nan 0.000 0.508 83 L N 0.664 121.994 121.223 0.178 0.000 1.989 83 L HA -0.175 4.167 4.340 0.003 0.000 0.211 83 L C 2.282 179.215 176.870 0.106 0.000 1.071 83 L CA 1.537 56.461 54.840 0.139 0.000 0.749 83 L CB -0.558 41.580 42.059 0.131 0.000 0.890 83 L HN 0.087 nan 8.230 nan 0.000 0.431 84 M N -0.688 118.958 119.600 0.077 0.000 2.175 84 M HA -0.120 4.361 4.480 0.003 0.000 0.264 84 M C 2.258 178.582 176.300 0.040 0.000 1.063 84 M CA 1.995 57.330 55.300 0.058 0.000 1.119 84 M CB -1.733 30.889 32.600 0.036 0.000 1.377 84 M HN 0.615 nan 8.290 nan 0.000 0.415 85 T N -3.094 111.477 114.554 0.027 0.000 2.904 85 T HA -0.047 4.305 4.350 0.003 0.000 0.267 85 T C 1.754 176.482 174.700 0.046 0.000 1.059 85 T CA 1.663 63.776 62.100 0.021 0.000 1.137 85 T CB -0.722 68.141 68.868 -0.008 0.000 0.879 85 T HN 0.250 nan 8.240 nan 0.000 0.467 86 T N 2.051 116.648 114.554 0.071 0.000 2.867 86 T HA 0.183 4.535 4.350 0.003 0.000 0.268 86 T C 1.870 176.607 174.700 0.061 0.000 1.057 86 T CA 0.931 63.078 62.100 0.078 0.000 1.136 86 T CB -0.386 68.544 68.868 0.102 0.000 0.874 86 T HN 0.376 nan 8.240 nan 0.000 0.466 87 I N 0.765 121.368 120.570 0.055 0.000 2.252 87 I HA -0.129 4.043 4.170 0.003 0.000 0.245 87 I C 2.310 178.446 176.117 0.031 0.000 1.102 87 I CA 0.793 62.113 61.300 0.034 0.000 1.385 87 I CB -0.325 37.691 38.000 0.027 0.000 1.064 87 I HN 0.190 nan 8.210 nan 0.000 0.414 88 L N 0.780 122.024 121.223 0.035 0.000 2.012 88 L HA -0.224 4.118 4.340 0.003 0.000 0.210 88 L C 2.268 179.166 176.870 0.046 0.000 1.073 88 L CA 1.792 56.653 54.840 0.035 0.000 0.748 88 L CB -0.753 41.323 42.059 0.028 0.000 0.891 88 L HN 0.156 nan 8.230 nan 0.000 0.431 89 L N 0.001 121.254 121.223 0.049 0.000 2.042 89 L HA -0.243 4.098 4.340 0.003 0.000 0.210 89 L C 2.599 179.508 176.870 0.064 0.000 1.076 89 L CA 2.205 57.079 54.840 0.057 0.000 0.749 89 L CB -0.866 41.228 42.059 0.059 0.000 0.893 89 L HN 0.431 nan 8.230 nan 0.000 0.432 90 K N -0.873 119.560 120.400 0.055 0.000 2.097 90 K HA -0.192 4.130 4.320 0.003 0.000 0.206 90 K C 1.703 178.342 176.600 0.065 0.000 1.049 90 K CA 1.670 57.989 56.287 0.053 0.000 0.933 90 K CB -0.109 32.410 32.500 0.032 0.000 0.717 90 K HN 0.384 nan 8.250 nan 0.000 0.442 91 D N 0.094 120.531 120.400 0.063 0.000 2.117 91 D HA -0.139 4.503 4.640 0.003 0.000 0.197 91 D C 1.867 178.267 176.300 0.166 0.000 0.987 91 D CA 0.954 55.008 54.000 0.089 0.000 0.829 91 D CB -0.107 40.736 40.800 0.071 0.000 0.961 91 D HN 0.030 nan 8.370 nan 0.000 0.460 92 V N 1.086 121.081 119.914 0.135 0.000 2.488 92 V HA -0.105 4.017 4.120 0.003 0.000 0.246 92 V C 2.411 178.591 176.094 0.143 0.000 1.046 92 V CA 0.568 62.959 62.300 0.151 0.000 1.053 92 V CB -0.138 31.739 31.823 0.089 0.000 0.679 92 V HN 0.192 nan 8.190 nan 0.000 0.458 93 I N 0.092 120.728 120.570 0.111 0.000 2.264 93 I HA -0.352 3.820 4.170 0.003 0.000 0.248 93 I C 2.495 178.654 176.117 0.070 0.000 1.111 93 I CA 2.176 63.533 61.300 0.094 0.000 1.382 93 I CB -0.221 37.832 38.000 0.088 0.000 1.060 93 I HN 0.541 nan 8.210 nan 0.000 0.418 94 H N 0.334 119.388 119.070 -0.027 0.000 2.319 94 H HA -0.267 4.291 4.556 0.003 0.000 0.297 94 H C 2.227 177.438 175.328 -0.195 0.000 1.097 94 H CA 2.447 58.412 56.048 -0.140 0.000 1.285 94 H CB -0.262 29.344 29.762 -0.260 0.000 1.368 94 H HN 0.429 nan 8.280 nan 0.000 0.495 95 H N -0.214 118.765 119.070 -0.151 0.000 2.428 95 H HA -0.045 4.512 4.556 0.003 0.000 0.296 95 H C 2.598 177.835 175.328 -0.150 0.000 1.062 95 H CA 1.283 57.215 56.048 -0.192 0.000 1.350 95 H CB 0.001 29.742 29.762 -0.035 0.000 1.403 95 H HN 0.371 nan 8.280 nan 0.000 0.533 96 L N 0.288 121.520 121.223 0.015 0.000 2.056 96 L HA -0.150 4.192 4.340 0.003 0.000 0.207 96 L C 2.520 179.403 176.870 0.022 0.000 1.078 96 L CA 0.926 55.751 54.840 -0.025 0.000 0.749 96 L CB -0.332 41.746 42.059 0.031 0.000 0.901 96 L HN 0.167 nan 8.230 nan 0.000 0.433 97 I N -0.263 120.348 120.570 0.068 0.000 2.252 97 I HA -0.269 3.903 4.170 0.003 0.000 0.245 97 I C 2.591 178.716 176.117 0.013 0.000 1.102 97 I CA 1.126 62.518 61.300 0.153 0.000 1.385 97 I CB -0.171 37.882 38.000 0.088 0.000 1.064 97 I HN 0.250 nan 8.210 nan 0.000 0.414 98 E N 1.501 121.598 120.200 -0.173 0.000 2.110 98 E HA -0.187 4.164 4.350 0.003 0.000 0.193 98 E C 2.113 178.644 176.600 -0.115 0.000 0.988 98 E CA 1.385 57.658 56.400 -0.212 0.000 0.804 98 E CB -0.275 29.226 29.700 -0.332 0.000 0.745 98 E HN 0.412 nan 8.360 nan 0.000 0.458 99 L N -0.534 120.636 121.223 -0.088 0.000 2.093 99 L HA -0.164 4.178 4.340 0.003 0.000 0.208 99 L C 2.127 178.980 176.870 -0.029 0.000 1.085 99 L CA 1.069 55.856 54.840 -0.088 0.000 0.755 99 L CB -0.465 41.506 42.059 -0.148 0.000 0.904 99 L HN 0.210 nan 8.230 nan 0.000 0.435 100 Y N 0.544 120.860 120.300 0.027 0.000 2.145 100 Y HA -0.230 4.322 4.550 0.003 0.000 0.286 100 Y C 2.590 178.544 175.900 0.090 0.000 1.145 100 Y CA 1.119 59.293 58.100 0.122 0.000 1.148 100 Y CB -0.404 38.205 38.460 0.248 0.000 0.981 100 Y HN 0.047 nan 8.280 nan 0.000 0.507 101 K N -0.197 120.182 120.400 -0.035 0.000 2.032 101 K HA -0.211 4.111 4.320 0.003 0.000 0.209 101 K C 2.180 178.678 176.600 -0.171 0.000 1.048 101 K CA 1.710 57.701 56.287 -0.494 0.000 0.927 101 K CB -0.236 31.861 32.500 -0.672 0.000 0.712 101 K HN 0.270 nan 8.250 nan 0.000 0.441 102 R N -0.200 120.246 120.500 -0.090 0.000 2.096 102 R HA -0.091 4.251 4.340 0.003 0.000 0.235 102 R C 2.465 178.773 176.300 0.012 0.000 1.127 102 R CA 1.261 57.336 56.100 -0.042 0.000 0.968 102 R CB -0.405 29.872 30.300 -0.038 0.000 0.861 102 R HN 0.322 nan 8.270 nan 0.000 0.440 103 G N 1.116 109.951 108.800 0.059 0.000 2.422 103 G HA2 -0.074 3.888 3.960 0.003 0.000 0.218 103 G HA3 -0.074 3.888 3.960 0.003 0.000 0.218 103 G C 0.713 175.684 174.900 0.119 0.000 1.140 103 G CA 0.559 45.716 45.100 0.095 0.000 0.775 103 G HN 0.419 nan 8.290 nan 0.000 0.545 104 A N 0.000 122.919 122.820 0.165 0.000 2.254 104 A HA 0.000 4.322 4.320 0.003 0.000 0.244 104 A CA 0.000 52.151 52.037 0.191 0.000 0.836 104 A CB 0.000 19.214 19.000 0.356 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486